(3R,4R,4aR,5R,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol

Details

• Internal ID: e9455f03-6cdb-4dbd-8135-6de46d6bea09
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,4R,4aR,5R,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)O
• InChI: InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19-,20+,21-,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1
• InChI Key: VKJLHZZPVLQJKG-PFWHZVOCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₆
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.36073931 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 4.00

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	93.00%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.14%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.84%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.72%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.77%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.65%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	86.39%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.67%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.16%	100.00%
CHEMBL2916	O14746	Telomerase reverse transcriptase	83.61%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.44%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.89%	97.25%
CHEMBL4208	P20618	Proteasome component C5	80.82%	90.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.23%	91.65%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 162915211
• LOTUS: LTS0077563
• wikiData: Q105287814